2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide

C25H32N2O3 — CID 98354755

IUPAC2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-18-6-10-20(11-7-18)26-23(28)17-27-16-15-25(29)14-4-3-5-22(25)24(27)19-8-12-21(30-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/t22-,24-,25+/m1/s1
InChIKeyQPJHFYHVBGKHGY-GPXOXTDOSA-N
MW408.54 g/mol
LogP4.31
Rot. Bonds5

About 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide

2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 98354755) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID98354755
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C25H32N2O3/c1-18-6-10-20(11-7-18)26-23(28)17-27-16-15-25(29)14-4-3-5-22(25)24(27)19-8-12-21(30-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/t22-,24-,25+/m1/s1
InChIKeyQPJHFYHVBGKHGY-GPXOXTDOSA-N
XLogP4.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110152335
2-[(1S,4aR,8aS)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 100821726
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-prop-2-enoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 98359272
2-[(1R)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254235
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
2-[(1R)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 127254158
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6573677
2-[(1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 2021262
2-[(1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 100890434
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 51705128
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6576280
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide (CID 98354755) is 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide is COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is QPJHFYHVBGKHGY-GPXOXTDOSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-18-6-10-20(11-7-18)26-23(28)17-27-16-15-25(29)14-4-3-5-22(25)24(27)19-8-12-21(30-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/t22-,24-,25+/m1/s1.
What are the key properties of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide?
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 408.54 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 98354755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).